CID 3039729

Benzenesulfonic acid, m-iodo-, sodium salt

Structural Information

Molecular Formula
C6H5IO3S
SMILES
C1=CC(=CC(=C1)I)S(=O)(=O)O
InChI
InChI=1S/C6H5IO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKey
BNQPGPMRORGVHG-UHFFFAOYSA-N
Compound name
3-iodobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

283.90042 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.90770 144.6
[M+Na]+ 306.88964 147.0
[M-H]- 282.89314 140.8
[M+NH4]+ 301.93424 159.7
[M+K]+ 322.86358 150.1
[M+H-H2O]+ 266.89768 136.0
[M+HCOO]- 328.89862 157.6
[M+CH3COO]- 342.91427 181.3
[M+Na-2H]- 304.87509 137.7
[M]+ 283.89987 143.7
[M]- 283.90097 143.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe